N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide

C20H17F7N4O3 — CID 162611446

IUPACN-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide
SMILESO=C1c2cc(-c3nnc(C(F)F)o3)ccc2CN1C1CCCC[C@H]1NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H17F7N4O3/c21-14(22)16-30-29-15(34-16)9-5-6-10-8-31(17(32)11(10)7-9)13-4-2-1-3-12(13)28-18(33)19(23,24)20(25,26)27/h5-7,12-14H,1-4,8H2,(H,28,33)/t12-,13?/m1/s1
InChIKeyBJBFMZNGTHTTLR-PZORYLMUSA-N
MW494.37 g/mol
LogP4.26
Rot. Bonds5

About N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide

N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide (PubChem CID 162611446) has the molecular formula C20H17F7N4O3 and a molecular weight of 494.37 g/mol. Its IUPAC name is N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide.

Molecular Properties

Compound NameN-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide
PubChem CID162611446
Molecular FormulaC20H17F7N4O3
Molecular Weight494.37 g/mol
Exact Mass494.12
IUPAC NameN-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide
SMILESO=C1c2cc(-c3nnc(C(F)F)o3)ccc2CN1C1CCCC[C@H]1NC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H17F7N4O3/c21-14(22)16-30-29-15(34-16)9-5-6-10-8-31(17(32)11(10)7-9)13-4-2-1-3-12(13)28-18(33)19(23,24)20(25,26)27/h5-7,12-14H,1-4,8H2,(H,28,33)/t12-,13?/m1/s1
InChIKeyBJBFMZNGTHTTLR-PZORYLMUSA-N
XLogP4.26
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.37
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide?
The IUPAC name of N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide (CID 162611446) is N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide.
What is the SMILES notation for N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide?
The canonical SMILES for N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide is O=C1c2cc(-c3nnc(C(F)F)o3)ccc2CN1C1CCCC[C@H]1NC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide?
The InChIKey is BJBFMZNGTHTTLR-PZORYLMUSA-N. The full InChI is InChI=1S/C20H17F7N4O3/c21-14(22)16-30-29-15(34-16)9-5-6-10-8-31(17(32)11(10)7-9)13-4-2-1-3-12(13)28-18(33)19(23,24)20(25,26)27/h5-7,12-14H,1-4,8H2,(H,28,33)/t12-,13?/m1/s1.
What are the key properties of N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide?
N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide has a molecular weight of 494.37 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-2,2,3,3,3-pentafluoropropanamide is sourced from PubChem (CID 162611446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).